REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l7e_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVQITQSPSY LAASPGETIT LNcRASKSIS KYLAWYQEKP GKTNKLLIYS DATA SEQUENCE GSTLQSGIPS RFSGSGSGTD FTLTISSLEP EDFAMYFcQQ HNEYPYTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.268 176.300 -0.054 0.000 2.045 1 D CA 0.000 53.957 54.000 -0.072 0.000 0.868 1 D CB 0.000 40.734 40.800 -0.109 0.000 0.688 2 V N 0.789 120.663 119.914 -0.066 0.000 2.384 2 V HA 0.392 4.613 4.120 0.168 0.000 0.287 2 V C -0.221 175.850 176.094 -0.037 0.000 1.020 2 V CA -0.729 61.544 62.300 -0.045 0.000 0.850 2 V CB 1.188 32.979 31.823 -0.053 0.000 0.987 2 V HN 0.353 nan 8.190 nan 0.000 0.436 3 Q N 4.646 124.437 119.800 -0.016 0.000 2.274 3 Q HA 0.523 4.963 4.340 0.168 0.000 0.256 3 Q C -0.829 175.173 176.000 0.003 0.000 0.927 3 Q CA -0.453 55.347 55.803 -0.004 0.000 0.939 3 Q CB 2.509 31.250 28.738 0.005 0.000 1.201 3 Q HN 0.507 nan 8.270 nan 0.000 0.426 4 I N 2.740 123.314 120.570 0.007 0.000 2.339 4 I HA 0.319 4.590 4.170 0.168 0.000 0.290 4 I C -0.005 176.132 176.117 0.033 0.000 0.994 4 I CA -0.327 60.978 61.300 0.007 0.000 1.191 4 I CB 1.393 39.384 38.000 -0.015 0.000 1.343 4 I HN 0.385 nan 8.210 nan 0.000 0.458 5 T N 6.075 120.655 114.554 0.044 0.000 2.856 5 T HA 0.492 4.943 4.350 0.168 0.000 0.283 5 T C -0.233 174.517 174.700 0.083 0.000 1.008 5 T CA -0.735 61.404 62.100 0.064 0.000 0.997 5 T CB 2.221 71.126 68.868 0.062 0.000 0.992 5 T HN 0.424 nan 8.240 nan 0.000 0.454 6 Q N 1.148 121.011 119.800 0.105 0.000 2.333 6 Q HA 0.688 5.129 4.340 0.168 0.000 0.267 6 Q C -0.935 175.152 176.000 0.146 0.000 1.012 6 Q CA -0.660 55.229 55.803 0.143 0.000 0.824 6 Q CB 2.160 31.004 28.738 0.177 0.000 1.290 6 Q HN 0.566 nan 8.270 nan 0.000 0.449 7 S N 2.569 118.361 115.700 0.155 0.000 2.571 7 S HA 0.593 5.164 4.470 0.168 0.000 0.284 7 S C -2.534 172.148 174.600 0.136 0.000 1.128 7 S CA -1.260 57.020 58.200 0.133 0.000 0.970 7 S CB 1.286 64.552 63.200 0.109 0.000 1.039 7 S HN 0.398 nan 8.310 nan 0.000 0.485 8 P HA 0.231 nan 4.420 nan 0.000 0.276 8 P C 0.520 177.918 177.300 0.163 0.000 1.252 8 P CA -0.423 62.758 63.100 0.136 0.000 0.802 8 P CB 0.728 32.510 31.700 0.137 0.000 1.035 9 S N -0.409 115.397 115.700 0.176 0.000 2.522 9 S HA -0.036 4.535 4.470 0.168 0.000 0.227 9 S C 0.323 175.084 174.600 0.269 0.000 0.986 9 S CA 0.393 58.712 58.200 0.199 0.000 0.929 9 S CB -0.751 62.552 63.200 0.171 0.000 0.769 9 S HN 0.606 nan 8.310 nan 0.000 0.529 10 Y N -0.606 119.766 120.300 0.121 0.000 2.479 10 Y HA 0.667 5.254 4.550 0.061 0.000 0.338 10 Y C -1.504 174.469 175.900 0.122 0.000 1.055 10 Y CA -1.267 56.911 58.100 0.130 0.000 1.023 10 Y CB 1.562 40.093 38.460 0.117 0.000 1.287 10 Y HN 0.186 nan 8.280 nan 0.000 0.447 11 L N 4.706 125.728 121.223 -0.335 0.000 2.445 11 L HA 0.965 5.406 4.340 0.168 0.000 0.262 11 L C -1.469 175.265 176.870 -0.227 0.000 0.974 11 L CA -0.476 54.282 54.840 -0.136 0.000 0.822 11 L CB 2.153 44.180 42.059 -0.054 0.000 1.339 11 L HN 0.767 nan 8.230 nan 0.000 0.409 12 A N 3.322 126.141 122.820 -0.002 0.000 2.365 12 A HA 1.015 5.436 4.320 0.168 0.000 0.318 12 A C -1.122 176.499 177.584 0.062 0.000 1.091 12 A CA 0.091 52.166 52.037 0.064 0.000 0.763 12 A CB 1.648 20.766 19.000 0.196 0.000 1.248 12 A HN 1.104 nan 8.150 nan 0.000 0.442 13 A N 1.029 123.883 122.820 0.058 0.000 2.589 13 A HA 0.728 5.149 4.320 0.168 0.000 0.296 13 A C -0.281 177.317 177.584 0.023 0.000 1.062 13 A CA -0.377 51.678 52.037 0.030 0.000 0.686 13 A CB 0.915 19.912 19.000 -0.005 0.000 1.282 13 A HN 0.998 nan 8.150 nan 0.000 0.404 14 S N 2.120 117.824 115.700 0.007 0.000 2.584 14 S HA 0.568 5.139 4.470 0.168 0.000 0.273 14 S C -2.434 172.151 174.600 -0.024 0.000 1.311 14 S CA -0.685 57.510 58.200 -0.010 0.000 1.034 14 S CB 0.542 63.737 63.200 -0.008 0.000 0.939 14 S HN 0.543 nan 8.310 nan 0.000 0.513 15 P HA 0.215 nan 4.420 nan 0.000 0.266 15 P C 0.958 178.237 177.300 -0.036 0.000 1.195 15 P CA 0.756 63.836 63.100 -0.034 0.000 0.768 15 P CB 0.290 31.968 31.700 -0.037 0.000 0.838 16 G N 0.790 109.565 108.800 -0.043 0.000 2.284 16 G HA2 -0.173 3.888 3.960 0.168 0.000 0.230 16 G HA3 -0.173 3.888 3.960 0.168 0.000 0.230 16 G C 0.215 175.083 174.900 -0.054 0.000 1.021 16 G CA -0.272 44.802 45.100 -0.044 0.000 0.619 16 G HN 0.531 nan 8.290 nan 0.000 0.510 17 E N 0.556 120.723 120.200 -0.055 0.000 2.359 17 E HA 0.596 5.047 4.350 0.168 0.000 0.255 17 E C -0.402 176.145 176.600 -0.088 0.000 1.191 17 E CA -0.009 56.355 56.400 -0.060 0.000 0.952 17 E CB 0.733 30.406 29.700 -0.045 0.000 1.152 17 E HN 0.140 nan 8.360 nan 0.000 0.496 18 T N 1.309 115.808 114.554 -0.091 0.000 2.792 18 T HA 0.558 5.009 4.350 0.168 0.000 0.280 18 T C 0.160 174.792 174.700 -0.113 0.000 0.990 18 T CA -0.552 61.476 62.100 -0.121 0.000 0.960 18 T CB 0.247 69.048 68.868 -0.112 0.000 0.939 18 T HN 0.347 nan 8.240 nan 0.000 0.439 19 I N -0.145 120.338 120.570 -0.146 0.000 2.910 19 I HA 0.877 5.148 4.170 0.168 0.000 0.310 19 I C -0.484 175.532 176.117 -0.169 0.000 1.043 19 I CA -0.845 60.376 61.300 -0.132 0.000 1.053 19 I CB 2.424 40.350 38.000 -0.124 0.000 1.242 19 I HN 0.333 nan 8.210 nan 0.000 0.452 20 T N 4.168 118.642 114.554 -0.134 0.000 2.879 20 T HA 0.575 5.026 4.350 0.168 0.000 0.290 20 T C -0.398 174.239 174.700 -0.105 0.000 0.993 20 T CA -0.507 61.506 62.100 -0.146 0.000 0.975 20 T CB 1.277 70.085 68.868 -0.100 0.000 0.981 20 T HN 0.399 nan 8.240 nan 0.000 0.439 21 L N 2.968 124.101 121.223 -0.150 0.000 2.375 21 L HA 0.634 5.075 4.340 0.168 0.000 0.268 21 L C 0.400 177.358 176.870 0.147 0.000 1.058 21 L CA -1.073 53.763 54.840 -0.007 0.000 0.803 21 L CB 0.919 42.974 42.059 -0.007 0.000 1.212 21 L HN 0.496 nan 8.230 nan 0.000 0.451 22 N N 0.653 119.520 118.700 0.278 0.000 2.314 22 N HA 0.299 5.139 4.740 0.168 0.000 0.294 22 N C -1.847 173.887 175.510 0.375 0.000 1.029 22 N CA -0.264 52.977 53.050 0.319 0.000 0.845 22 N CB 2.260 40.857 38.487 0.183 0.000 1.321 22 N HN 0.615 nan 8.380 nan 0.000 0.481 23 c N 4.584 123.421 118.600 0.394 0.000 2.322 23 c HA 0.548 5.219 4.570 0.168 0.000 0.324 23 c C -0.213 173.997 174.090 0.201 0.000 1.249 23 c CA -0.717 55.719 56.329 0.178 0.000 1.453 23 c CB 0.072 42.480 42.510 -0.169 0.000 2.145 23 c HN 0.787 nan 8.230 nan 0.000 0.466 24 R N 4.642 125.223 120.500 0.135 0.000 2.437 24 R HA 0.725 5.166 4.340 0.168 0.000 0.310 24 R C -0.507 175.849 176.300 0.094 0.000 0.955 24 R CA -0.165 56.018 56.100 0.138 0.000 0.851 24 R CB 1.485 31.849 30.300 0.107 0.000 1.161 24 R HN 0.866 nan 8.270 nan 0.000 0.446 25 A N 2.265 125.156 122.820 0.117 0.000 2.306 25 A HA 0.275 4.695 4.320 0.168 0.000 0.314 25 A C 0.969 178.587 177.584 0.057 0.000 1.164 25 A CA -0.355 51.723 52.037 0.068 0.000 0.822 25 A CB 1.276 20.323 19.000 0.078 0.000 1.130 25 A HN 0.966 nan 8.150 nan 0.000 0.496 26 S N 1.826 117.545 115.700 0.032 0.000 2.406 26 S HA 0.019 4.589 4.470 0.168 0.000 0.228 26 S C 0.753 175.367 174.600 0.024 0.000 1.020 26 S CA 0.930 59.145 58.200 0.026 0.000 0.965 26 S CB -0.218 62.991 63.200 0.015 0.000 0.798 26 S HN 0.692 nan 8.310 nan 0.000 0.488 27 K N 0.641 121.055 120.400 0.023 0.000 2.316 27 K HA 0.543 4.963 4.320 0.168 0.000 0.234 27 K C -0.545 176.080 176.600 0.042 0.000 1.054 27 K CA -0.711 55.591 56.287 0.025 0.000 0.879 27 K CB 1.275 33.783 32.500 0.014 0.000 1.252 27 K HN 0.059 nan 8.250 nan 0.000 0.471 28 S N 1.254 116.980 115.700 0.043 0.000 2.533 28 S HA 0.140 4.711 4.470 0.168 0.000 0.282 28 S C 0.612 175.254 174.600 0.070 0.000 1.304 28 S CA -0.571 57.666 58.200 0.061 0.000 1.063 28 S CB -0.130 63.096 63.200 0.044 0.000 0.881 28 S HN 0.568 nan 8.310 nan 0.000 0.493 29 I N 2.681 123.315 120.570 0.107 0.000 3.833 29 I HA 0.350 4.621 4.170 0.168 0.000 0.328 29 I C 0.694 176.878 176.117 0.112 0.000 1.554 29 I CA -0.358 60.996 61.300 0.090 0.000 1.116 29 I CB -0.407 37.603 38.000 0.017 0.000 1.182 29 I HN 0.717 nan 8.210 nan 0.000 0.459 30 S N 3.816 119.573 115.700 0.095 0.000 4.138 30 S HA -0.369 4.202 4.470 0.168 0.000 0.574 30 S C 1.173 175.787 174.600 0.024 0.000 1.895 30 S CA 2.741 60.949 58.200 0.013 0.000 4.239 30 S CB -1.009 62.177 63.200 -0.024 0.000 0.264 30 S HN 0.895 nan 8.310 nan 0.000 0.489 31 K N 0.314 120.543 120.400 -0.285 0.000 2.413 31 K HA 0.283 4.704 4.320 0.168 0.000 0.204 31 K C -0.189 176.262 176.600 -0.248 0.000 1.041 31 K CA -0.058 56.145 56.287 -0.140 0.000 1.082 31 K CB 0.084 32.424 32.500 -0.268 0.000 0.871 31 K HN 0.601 nan 8.250 nan 0.000 0.535 32 Y N 2.001 122.232 120.300 -0.115 0.000 2.821 32 Y HA 0.323 4.974 4.550 0.168 0.000 0.331 32 Y C -0.609 174.847 175.900 -0.741 0.000 1.251 32 Y CA -1.120 56.665 58.100 -0.524 0.000 1.494 32 Y CB 0.525 38.628 38.460 -0.595 0.000 1.493 32 Y HN 0.079 nan 8.280 nan 0.000 0.496 33 L N 2.101 123.072 121.223 -0.420 0.000 2.409 33 L HA 0.907 5.348 4.340 0.168 0.000 0.272 33 L C -0.760 176.051 176.870 -0.097 0.000 0.980 33 L CA -0.541 54.027 54.840 -0.455 0.000 0.826 33 L CB 1.337 42.732 42.059 -1.108 0.000 1.268 33 L HN 0.363 nan 8.230 nan 0.000 0.407 34 A N 3.643 126.461 122.820 -0.003 0.000 2.311 34 A HA 0.809 5.229 4.320 0.168 0.000 0.334 34 A C -1.896 175.507 177.584 -0.303 0.000 1.139 34 A CA -0.422 51.589 52.037 -0.044 0.000 0.830 34 A CB 0.694 19.669 19.000 -0.042 0.000 1.234 34 A HN 0.737 nan 8.150 nan 0.000 0.483 35 W N 0.138 121.226 121.300 -0.353 0.000 2.656 35 W HA 0.645 5.402 4.660 0.162 0.000 0.327 35 W C -1.202 174.962 176.519 -0.590 0.000 1.041 35 W CA 0.113 57.286 57.345 -0.288 0.000 1.229 35 W CB 1.457 30.856 29.460 -0.100 0.000 1.397 35 W HN 0.617 nan 8.180 nan 0.000 0.479 36 Y N 0.946 121.119 120.300 -0.212 0.000 2.524 36 Y HA 0.456 5.106 4.550 0.166 0.000 0.344 36 Y C -0.053 175.580 175.900 -0.445 0.000 1.012 36 Y CA -1.393 56.416 58.100 -0.484 0.000 1.068 36 Y CB 2.053 39.894 38.460 -1.031 0.000 1.249 36 Y HN 0.269 nan 8.280 nan 0.000 0.468 37 Q N 2.093 121.789 119.800 -0.173 0.000 2.333 37 Q HA 0.311 4.752 4.340 0.168 0.000 0.267 37 Q C -1.421 174.470 176.000 -0.181 0.000 1.012 37 Q CA -0.727 54.884 55.803 -0.320 0.000 0.824 37 Q CB 1.758 30.327 28.738 -0.282 0.000 1.290 37 Q HN 0.792 nan 8.270 nan 0.000 0.449 38 E N 4.216 124.298 120.200 -0.197 0.000 2.185 38 E HA 0.344 4.795 4.350 0.168 0.000 0.261 38 E C -1.470 175.024 176.600 -0.176 0.000 0.879 38 E CA -0.465 55.899 56.400 -0.059 0.000 0.756 38 E CB 1.038 30.808 29.700 0.117 0.000 1.152 38 E HN 0.422 nan 8.360 nan 0.000 0.416 39 K N 4.452 124.780 120.400 -0.120 0.000 2.318 39 K HA 0.462 4.883 4.320 0.168 0.000 0.249 39 K C -2.482 174.108 176.600 -0.017 0.000 0.942 39 K CA -2.276 53.950 56.287 -0.102 0.000 0.808 39 K CB 1.847 34.312 32.500 -0.060 0.000 1.189 39 K HN 0.415 nan 8.250 nan 0.000 0.428 40 P HA -0.063 nan 4.420 nan 0.000 0.265 40 P C 0.597 177.919 177.300 0.036 0.000 1.193 40 P CA 0.702 63.833 63.100 0.052 0.000 0.765 40 P CB 0.522 32.284 31.700 0.103 0.000 0.823 41 G N 1.327 110.139 108.800 0.020 0.000 2.189 41 G HA2 -0.266 3.795 3.960 0.168 0.000 0.267 41 G HA3 -0.266 3.795 3.960 0.168 0.000 0.267 41 G C 0.141 175.046 174.900 0.007 0.000 0.975 41 G CA 0.519 45.626 45.100 0.012 0.000 0.644 41 G HN 0.610 nan 8.290 nan 0.000 0.537 42 K N 1.141 121.544 120.400 0.005 0.000 2.259 42 K HA 0.654 5.075 4.320 0.168 0.000 0.252 42 K C 0.695 177.294 176.600 -0.002 0.000 0.936 42 K CA 0.145 56.432 56.287 0.001 0.000 0.810 42 K CB 1.343 33.843 32.500 -0.001 0.000 1.143 42 K HN 0.312 nan 8.250 nan 0.000 0.427 43 T N 0.536 115.090 114.554 -0.000 0.000 2.918 43 T HA 0.236 4.687 4.350 0.168 0.000 0.302 43 T C 0.371 175.081 174.700 0.016 0.000 1.045 43 T CA -0.721 61.382 62.100 0.005 0.000 1.114 43 T CB 0.277 69.147 68.868 0.004 0.000 0.965 43 T HN 0.336 nan 8.240 nan 0.000 0.540 44 N N 2.055 120.778 118.700 0.037 0.000 2.407 44 N HA 0.123 4.964 4.740 0.168 0.000 0.250 44 N C -0.240 175.323 175.510 0.088 0.000 1.236 44 N CA 0.118 53.217 53.050 0.081 0.000 0.879 44 N CB 0.493 39.070 38.487 0.150 0.000 1.088 44 N HN 0.737 nan 8.380 nan 0.000 0.450 45 K N 2.251 122.696 120.400 0.075 0.000 2.413 45 K HA 0.278 4.698 4.320 0.168 0.000 0.257 45 K C -0.956 175.674 176.600 0.050 0.000 0.946 45 K CA -0.765 55.546 56.287 0.040 0.000 0.823 45 K CB 0.888 33.364 32.500 -0.041 0.000 1.109 45 K HN 0.322 nan 8.250 nan 0.000 0.427 46 L N 5.853 127.113 121.223 0.061 0.000 2.410 46 L HA 0.149 4.589 4.340 0.168 0.000 0.273 46 L C -0.103 176.677 176.870 -0.150 0.000 1.152 46 L CA 0.498 55.265 54.840 -0.121 0.000 0.855 46 L CB 0.498 42.517 42.059 -0.068 0.000 1.129 46 L HN 0.900 nan 8.230 nan 0.000 0.463 47 L N 4.905 126.011 121.223 -0.195 0.000 2.433 47 L HA 0.366 4.807 4.340 0.168 0.000 0.200 47 L C -0.081 176.738 176.870 -0.086 0.000 1.059 47 L CA 0.068 54.803 54.840 -0.175 0.000 0.835 47 L CB 0.174 42.115 42.059 -0.197 0.000 1.076 47 L HN 0.467 nan 8.230 nan 0.000 0.481 48 I N -0.699 119.855 120.570 -0.027 0.000 2.656 48 I HA 0.272 4.543 4.170 0.168 0.000 0.292 48 I C -1.059 175.109 176.117 0.086 0.000 1.144 48 I CA -0.550 60.761 61.300 0.018 0.000 1.038 48 I CB 2.181 40.237 38.000 0.092 0.000 1.244 48 I HN -0.033 nan 8.210 nan 0.000 0.420 49 Y N 1.985 122.305 120.300 0.033 0.000 2.630 49 Y HA 0.718 5.369 4.550 0.168 0.000 0.337 49 Y C 0.700 176.728 175.900 0.213 0.000 1.051 49 Y CA -1.831 56.320 58.100 0.084 0.000 1.121 49 Y CB 1.234 39.663 38.460 -0.051 0.000 1.299 49 Y HN 0.481 nan 8.280 nan 0.000 0.498 50 S N 1.079 117.128 115.700 0.581 0.000 3.631 50 S HA -0.111 4.459 4.470 0.168 0.000 0.366 50 S C 1.265 175.967 174.600 0.171 0.000 0.993 50 S CA 1.440 59.885 58.200 0.408 0.000 1.167 50 S CB -1.701 61.759 63.200 0.432 0.000 0.909 50 S HN 2.170 nan 8.310 nan 0.000 0.478 51 G N 0.077 108.992 108.800 0.191 0.000 2.609 51 G HA2 -0.423 3.638 3.960 0.168 0.000 0.235 51 G HA3 -0.423 3.638 3.960 0.168 0.000 0.235 51 G C 0.743 175.789 174.900 0.244 0.000 1.177 51 G CA 1.333 46.625 45.100 0.319 0.000 0.707 51 G HN 2.111 nan 8.290 nan 0.000 0.513 52 S N -1.421 114.331 115.700 0.087 0.000 2.760 52 S HA 0.362 4.933 4.470 0.168 0.000 0.263 52 S C 0.212 174.755 174.600 -0.096 0.000 1.007 52 S CA 1.100 59.309 58.200 0.015 0.000 1.358 52 S CB 0.309 63.520 63.200 0.019 0.000 1.228 52 S HN 0.875 nan 8.310 nan 0.000 0.684 53 T N 3.994 118.408 114.554 -0.234 0.000 2.794 53 T HA 0.377 4.828 4.350 0.168 0.000 0.296 53 T C -0.328 174.115 174.700 -0.428 0.000 0.949 53 T CA -0.314 61.545 62.100 -0.402 0.000 1.101 53 T CB 1.033 69.488 68.868 -0.689 0.000 0.905 53 T HN 0.383 nan 8.240 nan 0.000 0.516 54 L N 4.391 125.478 121.223 -0.227 0.000 2.268 54 L HA 0.309 4.750 4.340 0.168 0.000 0.289 54 L C 0.444 177.273 176.870 -0.069 0.000 1.064 54 L CA -0.608 54.160 54.840 -0.120 0.000 0.824 54 L CB 0.885 42.911 42.059 -0.054 0.000 1.202 54 L HN 0.745 nan 8.230 nan 0.000 0.433 55 Q N 3.565 123.356 119.800 -0.016 0.000 2.304 55 Q HA -0.058 4.383 4.340 0.168 0.000 0.301 55 Q C 0.123 176.148 176.000 0.042 0.000 1.063 55 Q CA 0.678 56.540 55.803 0.099 0.000 0.947 55 Q CB 0.642 29.436 28.738 0.094 0.000 1.201 55 Q HN 0.714 nan 8.270 nan 0.000 0.389 56 S N 3.124 118.862 115.700 0.064 0.000 2.563 56 S HA 0.306 4.877 4.470 0.168 0.000 0.294 56 S C 1.085 175.690 174.600 0.008 0.000 1.279 56 S CA 0.990 59.209 58.200 0.032 0.000 1.069 56 S CB -0.476 62.745 63.200 0.036 0.000 0.828 56 S HN 1.365 nan 8.310 nan 0.000 0.497 57 G N 3.774 112.575 108.800 0.002 0.000 2.253 57 G HA2 -0.204 3.857 3.960 0.168 0.000 0.251 57 G HA3 -0.204 3.857 3.960 0.168 0.000 0.251 57 G C 0.103 174.990 174.900 -0.023 0.000 0.998 57 G CA 0.152 45.247 45.100 -0.008 0.000 0.621 57 G HN 0.713 nan 8.290 nan 0.000 0.524 58 I N 3.348 123.894 120.570 -0.039 0.000 2.352 58 I HA 0.317 4.588 4.170 0.168 0.000 0.290 58 I C -1.531 174.590 176.117 0.006 0.000 1.036 58 I CA -3.203 58.047 61.300 -0.084 0.000 1.336 58 I CB 0.333 38.227 38.000 -0.176 0.000 1.407 58 I HN -0.029 nan 8.210 nan 0.000 0.497 59 P HA 0.036 nan 4.420 nan 0.000 0.266 59 P C 0.808 178.224 177.300 0.193 0.000 1.195 59 P CA -0.054 63.134 63.100 0.147 0.000 0.768 59 P CB 0.431 32.250 31.700 0.198 0.000 0.838 60 S N 2.785 118.543 115.700 0.097 0.000 2.537 60 S HA -0.186 4.385 4.470 0.168 0.000 0.240 60 S C 1.467 176.089 174.600 0.037 0.000 0.981 60 S CA 0.442 58.678 58.200 0.060 0.000 0.948 60 S CB -0.755 62.458 63.200 0.021 0.000 0.759 60 S HN 0.624 nan 8.310 nan 0.000 0.531 61 R N -0.127 120.390 120.500 0.029 0.000 2.316 61 R HA 0.166 4.607 4.340 0.168 0.000 0.202 61 R C -0.536 175.615 176.300 -0.249 0.000 1.029 61 R CA 0.217 56.250 56.100 -0.112 0.000 1.018 61 R CB -0.519 29.684 30.300 -0.162 0.000 0.888 61 R HN 0.428 nan 8.270 nan 0.000 0.471 62 F N 2.138 122.035 119.950 -0.089 0.000 2.405 62 F HA 0.290 4.917 4.527 0.167 0.000 0.355 62 F C 0.409 176.128 175.800 -0.135 0.000 1.121 62 F CA -0.452 57.471 58.000 -0.128 0.000 1.112 62 F CB 1.634 40.570 39.000 -0.105 0.000 1.126 62 F HN 0.062 nan 8.300 nan 0.000 0.481 63 S N 1.610 117.289 115.700 -0.036 0.000 2.618 63 S HA 0.963 5.534 4.470 0.168 0.000 0.277 63 S C -0.608 173.909 174.600 -0.137 0.000 1.138 63 S CA -0.850 57.310 58.200 -0.066 0.000 0.844 63 S CB 1.881 65.039 63.200 -0.070 0.000 1.127 63 S HN 0.849 nan 8.310 nan 0.000 0.474 64 G N -0.403 108.339 108.800 -0.095 0.000 2.605 64 G HA2 0.767 4.828 3.960 0.168 0.000 0.296 64 G HA3 0.767 4.828 3.960 0.168 0.000 0.296 64 G C -1.163 173.744 174.900 0.013 0.000 1.304 64 G CA -0.720 44.335 45.100 -0.075 0.000 0.941 64 G HN 1.128 nan 8.290 nan 0.000 0.475 65 S N -1.683 114.067 115.700 0.083 0.000 2.587 65 S HA 0.847 5.418 4.470 0.168 0.000 0.269 65 S C -0.305 174.325 174.600 0.050 0.000 1.154 65 S CA 0.841 59.067 58.200 0.044 0.000 0.824 65 S CB 1.288 64.478 63.200 -0.017 0.000 1.118 65 S HN 2.695 nan 8.310 nan 0.000 0.462 66 G N 1.040 109.772 108.800 -0.113 0.000 2.459 66 G HA2 0.384 4.445 3.960 0.168 0.000 0.685 66 G HA3 0.384 4.445 3.960 0.168 0.000 0.685 66 G C -0.690 173.776 174.900 -0.723 0.000 1.303 66 G CA 0.052 44.897 45.100 -0.426 0.000 0.907 66 G HN 1.334 nan 8.290 nan 0.000 0.632 67 S N -1.339 113.804 115.700 -0.927 0.000 2.615 67 S HA 0.865 5.435 4.470 0.168 0.000 0.269 67 S C 1.248 175.539 174.600 -0.514 0.000 1.161 67 S CA 1.335 59.132 58.200 -0.673 0.000 0.817 67 S CB 1.005 64.048 63.200 -0.262 0.000 1.131 67 S HN 2.921 nan 8.310 nan 0.000 0.467 68 G N 1.786 110.504 108.800 -0.136 0.000 4.430 68 G HA2 -0.336 3.725 3.960 0.168 0.000 0.332 68 G HA3 -0.336 3.725 3.960 0.168 0.000 0.332 68 G C 1.029 175.985 174.900 0.093 0.000 1.338 68 G CA 1.648 46.740 45.100 -0.013 0.000 1.024 68 G HN 1.306 nan 8.290 nan 0.000 0.750 69 T N -0.247 114.313 114.554 0.011 0.000 2.958 69 T HA 0.409 4.860 4.350 0.168 0.000 0.256 69 T C -0.319 174.457 174.700 0.127 0.000 0.983 69 T CA 1.267 63.424 62.100 0.095 0.000 0.924 69 T CB 0.076 68.969 68.868 0.043 0.000 1.136 69 T HN 0.550 nan 8.240 nan 0.000 0.506 70 D N -0.261 120.114 120.400 -0.042 0.000 2.879 70 D HA 0.578 5.319 4.640 0.168 0.000 0.236 70 D C -1.545 174.631 176.300 -0.206 0.000 1.171 70 D CA -0.442 53.575 54.000 0.029 0.000 0.868 70 D CB 1.311 42.120 40.800 0.015 0.000 1.598 70 D HN 0.077 nan 8.370 nan 0.000 0.497 71 F N 0.529 120.546 119.950 0.112 0.000 2.599 71 F HA 0.620 5.246 4.527 0.165 0.000 0.311 71 F C 0.226 176.205 175.800 0.299 0.000 1.076 71 F CA -0.623 57.492 58.000 0.193 0.000 0.937 71 F CB 2.569 41.701 39.000 0.221 0.000 1.282 71 F HN 0.202 nan 8.300 nan 0.000 0.460 72 T N 0.182 114.999 114.554 0.439 0.000 2.903 72 T HA 0.742 5.193 4.350 0.168 0.000 0.299 72 T C -1.733 172.931 174.700 -0.061 0.000 1.093 72 T CA -0.803 61.441 62.100 0.240 0.000 1.002 72 T CB 2.024 70.926 68.868 0.057 0.000 1.127 72 T HN 0.580 nan 8.240 nan 0.000 0.488 73 L N 1.197 122.091 121.223 -0.548 0.000 2.356 73 L HA 0.750 5.190 4.340 0.168 0.000 0.277 73 L C -0.760 175.798 176.870 -0.520 0.000 0.996 73 L CA -0.029 54.270 54.840 -0.902 0.000 0.822 73 L CB 2.138 43.048 42.059 -1.916 0.000 1.256 73 L HN 0.923 nan 8.230 nan 0.000 0.413 74 T N 6.564 120.894 114.554 -0.374 0.000 2.792 74 T HA 0.629 5.080 4.350 0.168 0.000 0.280 74 T C -0.336 174.158 174.700 -0.343 0.000 0.990 74 T CA -0.084 61.839 62.100 -0.295 0.000 0.960 74 T CB 0.683 69.431 68.868 -0.200 0.000 0.939 74 T HN 0.443 nan 8.240 nan 0.000 0.439 75 I N 2.751 123.081 120.570 -0.401 0.000 2.362 75 I HA 0.296 4.567 4.170 0.168 0.000 0.289 75 I C 1.320 177.200 176.117 -0.395 0.000 0.994 75 I CA -0.538 60.424 61.300 -0.562 0.000 1.158 75 I CB 1.943 39.525 38.000 -0.697 0.000 1.315 75 I HN 0.701 nan 8.210 nan 0.000 0.451 76 S N 2.897 118.378 115.700 -0.366 0.000 2.398 76 S HA 0.072 4.643 4.470 0.168 0.000 0.220 76 S C 1.051 175.542 174.600 -0.182 0.000 1.046 76 S CA 0.307 58.372 58.200 -0.226 0.000 0.953 76 S CB 0.151 63.248 63.200 -0.171 0.000 0.856 76 S HN 0.511 nan 8.310 nan 0.000 0.506 77 S N 2.081 117.670 115.700 -0.186 0.000 2.835 77 S HA 0.470 5.040 4.470 0.168 0.000 0.194 77 S C -0.196 174.335 174.600 -0.116 0.000 1.364 77 S CA -0.513 57.613 58.200 -0.122 0.000 1.167 77 S CB -0.365 62.785 63.200 -0.085 0.000 1.223 77 S HN 0.461 nan 8.310 nan 0.000 0.512 78 L N 2.652 123.799 121.223 -0.127 0.000 2.720 78 L HA -0.104 4.337 4.340 0.168 0.000 0.289 78 L C 0.682 177.523 176.870 -0.048 0.000 1.232 78 L CA 0.795 55.576 54.840 -0.099 0.000 0.915 78 L CB 0.165 42.176 42.059 -0.080 0.000 1.184 78 L HN 0.463 nan 8.230 nan 0.000 0.491 79 E N 5.236 125.427 120.200 -0.016 0.000 2.281 79 E HA 0.265 4.716 4.350 0.168 0.000 0.262 79 E C -1.792 174.828 176.600 0.033 0.000 0.933 79 E CA -1.776 54.630 56.400 0.010 0.000 0.809 79 E CB 1.265 30.983 29.700 0.029 0.000 1.242 79 E HN 0.319 nan 8.360 nan 0.000 0.418 80 P HA -0.123 nan 4.420 nan 0.000 0.225 80 P C 0.313 177.660 177.300 0.078 0.000 1.148 80 P CA 1.066 64.180 63.100 0.024 0.000 0.779 80 P CB 0.275 31.965 31.700 -0.016 0.000 0.780 81 E N -0.795 119.457 120.200 0.087 0.000 2.427 81 E HA -0.085 4.365 4.350 0.168 0.000 0.196 81 E C 1.152 177.855 176.600 0.171 0.000 1.028 81 E CA 0.611 57.082 56.400 0.119 0.000 0.864 81 E CB -0.624 29.132 29.700 0.093 0.000 0.813 81 E HN 0.249 nan 8.360 nan 0.000 0.514 82 D N -0.163 120.349 120.400 0.188 0.000 2.355 82 D HA -0.066 4.675 4.640 0.168 0.000 0.218 82 D C 0.073 176.549 176.300 0.293 0.000 1.004 82 D CA 0.024 54.180 54.000 0.260 0.000 0.880 82 D CB -0.240 40.678 40.800 0.198 0.000 0.911 82 D HN 0.152 nan 8.370 nan 0.000 0.528 83 F N 1.918 121.937 119.950 0.116 0.000 2.623 83 F HA 0.258 4.878 4.527 0.155 0.000 0.383 83 F C 0.112 175.951 175.800 0.064 0.000 1.077 83 F CA -0.345 57.711 58.000 0.093 0.000 1.268 83 F CB 0.314 39.330 39.000 0.027 0.000 1.053 83 F HN -0.019 nan 8.300 nan 0.000 0.571 84 A N 5.815 128.117 122.820 -0.863 0.000 2.490 84 A HA 0.524 4.945 4.320 0.168 0.000 0.292 84 A C -1.648 175.590 177.584 -0.577 0.000 1.047 84 A CA -0.823 50.682 52.037 -0.886 0.000 0.632 84 A CB 0.571 19.111 19.000 -0.767 0.000 1.323 84 A HN 0.903 nan 8.150 nan 0.000 0.448 85 M N 1.102 120.450 119.600 -0.420 0.000 2.113 85 M HA 0.673 5.254 4.480 0.168 0.000 0.352 85 M C -1.936 174.301 176.300 -0.105 0.000 1.170 85 M CA -0.049 55.187 55.300 -0.107 0.000 1.053 85 M CB -0.064 32.541 32.600 0.009 0.000 1.601 85 M HN 0.451 nan 8.290 nan 0.000 0.459 86 Y N 6.773 127.177 120.300 0.174 0.000 2.342 86 Y HA 0.541 5.188 4.550 0.162 0.000 0.338 86 Y C -0.798 175.322 175.900 0.366 0.000 0.965 86 Y CA -0.471 57.771 58.100 0.237 0.000 1.159 86 Y CB 0.509 39.116 38.460 0.244 0.000 1.157 86 Y HN 0.647 nan 8.280 nan 0.000 0.486 87 F N 1.707 121.886 119.950 0.381 0.000 2.561 87 F HA 0.852 5.477 4.527 0.164 0.000 0.321 87 F C -0.560 175.385 175.800 0.241 0.000 1.065 87 F CA -1.847 56.317 58.000 0.273 0.000 0.934 87 F CB 0.484 39.600 39.000 0.194 0.000 1.215 87 F HN 0.479 nan 8.300 nan 0.000 0.471 88 c N 1.466 120.127 118.600 0.101 0.000 2.486 88 c HA 0.853 5.524 4.570 0.168 0.000 0.348 88 c C -0.713 173.420 174.090 0.072 0.000 1.203 88 c CA -0.607 55.554 56.329 -0.280 0.000 1.911 88 c CB 1.361 43.274 42.510 -0.994 0.000 2.340 88 c HN 1.114 nan 8.230 nan 0.000 0.511 89 Q N 1.077 120.845 119.800 -0.053 0.000 2.284 89 Q HA 0.446 4.887 4.340 0.168 0.000 0.269 89 Q C -1.401 174.504 176.000 -0.158 0.000 1.026 89 Q CA -0.133 55.572 55.803 -0.163 0.000 0.831 89 Q CB 1.972 30.520 28.738 -0.317 0.000 1.322 89 Q HN 0.916 nan 8.270 nan 0.000 0.419 90 Q N 3.195 122.885 119.800 -0.182 0.000 2.288 90 Q HA 0.178 4.618 4.340 0.168 0.000 0.258 90 Q C -0.116 175.910 176.000 0.042 0.000 0.957 90 Q CA 0.137 55.856 55.803 -0.140 0.000 0.919 90 Q CB 0.554 29.207 28.738 -0.142 0.000 1.185 90 Q HN 0.730 nan 8.270 nan 0.000 0.408 91 H N 1.172 120.293 119.070 0.084 0.000 2.512 91 H HA 0.266 4.922 4.556 0.167 0.000 0.276 91 H C -0.215 175.243 175.328 0.216 0.000 1.126 91 H CA -0.057 56.100 56.048 0.181 0.000 1.060 91 H CB 0.315 30.091 29.762 0.023 0.000 1.646 91 H HN 0.751 nan 8.280 nan 0.000 0.571 92 N N 1.331 120.069 118.700 0.064 0.000 2.258 92 N HA -0.105 4.736 4.740 0.168 0.000 0.183 92 N C 0.349 175.907 175.510 0.081 0.000 1.029 92 N CA 0.497 53.594 53.050 0.079 0.000 0.857 92 N CB 0.564 39.146 38.487 0.157 0.000 1.008 92 N HN 0.447 nan 8.380 nan 0.000 0.433 93 E N -0.287 119.908 120.200 -0.009 0.000 2.165 93 E HA 0.029 4.480 4.350 0.168 0.000 0.266 93 E C -1.348 174.978 176.600 -0.456 0.000 0.889 93 E CA -0.752 55.578 56.400 -0.117 0.000 0.756 93 E CB 0.609 30.268 29.700 -0.069 0.000 1.131 93 E HN 0.319 nan 8.360 nan 0.000 0.411 94 Y N 6.647 126.482 120.300 -0.776 0.000 2.712 94 Y HA 0.092 4.744 4.550 0.169 0.000 0.333 94 Y C -2.017 173.610 175.900 -0.454 0.000 1.225 94 Y CA -0.982 56.541 58.100 -0.961 0.000 1.499 94 Y CB 0.498 38.678 38.460 -0.467 0.000 1.288 94 Y HN 0.363 nan 8.280 nan 0.000 0.575 95 P HA 0.072 nan 4.420 nan 0.000 0.279 95 P C -1.725 175.238 177.300 -0.562 0.000 1.239 95 P CA 0.075 62.672 63.100 -0.839 0.000 0.789 95 P CB 0.526 31.873 31.700 -0.590 0.000 0.933 96 Y N 0.737 120.954 120.300 -0.139 0.000 2.359 96 Y HA 0.345 4.995 4.550 0.167 0.000 0.334 96 Y C 1.378 177.167 175.900 -0.185 0.000 1.058 96 Y CA 0.120 58.139 58.100 -0.134 0.000 1.244 96 Y CB 0.531 38.932 38.460 -0.098 0.000 1.187 96 Y HN 0.291 nan 8.280 nan 0.000 0.510 97 T N 0.407 114.887 114.554 -0.124 0.000 2.863 97 T HA 0.693 5.143 4.350 0.168 0.000 0.285 97 T C -0.918 173.642 174.700 -0.233 0.000 1.009 97 T CA -0.926 61.109 62.100 -0.107 0.000 0.989 97 T CB 1.133 69.964 68.868 -0.061 0.000 1.004 97 T HN 0.249 nan 8.240 nan 0.000 0.455 98 F N 0.786 120.745 119.950 0.015 0.000 2.450 98 F HA 0.646 5.273 4.527 0.166 0.000 0.332 98 F C 1.333 177.143 175.800 0.016 0.000 1.093 98 F CA -0.568 57.452 58.000 0.033 0.000 1.003 98 F CB 1.385 40.365 39.000 -0.033 0.000 1.151 98 F HN 0.979 nan 8.300 nan 0.000 0.474 99 G N 0.532 109.466 108.800 0.224 0.000 2.699 99 G HA2 0.332 4.393 3.960 0.168 0.000 0.246 99 G HA3 0.332 4.393 3.960 0.168 0.000 0.246 99 G C 1.004 175.999 174.900 0.158 0.000 1.219 99 G CA -0.173 45.017 45.100 0.149 0.000 0.866 99 G HN 0.940 nan 8.290 nan 0.000 0.572 100 G N -1.064 107.805 108.800 0.116 0.000 2.572 100 G HA2 0.469 4.530 3.960 0.168 0.000 0.216 100 G HA3 0.469 4.530 3.960 0.168 0.000 0.216 100 G C 0.987 175.958 174.900 0.119 0.000 1.133 100 G CA 0.933 46.085 45.100 0.087 0.000 0.791 100 G HN 2.016 nan 8.290 nan 0.000 0.538 101 G N -2.006 106.911 108.800 0.196 0.000 2.650 101 G HA2 0.178 4.239 3.960 0.168 0.000 0.686 101 G HA3 0.178 4.239 3.960 0.168 0.000 0.686 101 G C -0.654 174.393 174.900 0.244 0.000 1.205 101 G CA -0.378 44.881 45.100 0.264 0.000 0.781 101 G HN 0.566 nan 8.290 nan 0.000 0.648 102 T N 1.491 116.222 114.554 0.294 0.000 2.809 102 T HA 0.528 4.979 4.350 0.168 0.000 0.284 102 T C 0.221 175.060 174.700 0.232 0.000 0.992 102 T CA -0.542 61.709 62.100 0.252 0.000 0.957 102 T CB 1.569 70.592 68.868 0.259 0.000 0.942 102 T HN 0.687 nan 8.240 nan 0.000 0.439 103 K N 3.190 123.685 120.400 0.159 0.000 2.276 103 K HA 0.464 4.885 4.320 0.168 0.000 0.285 103 K C -0.785 175.775 176.600 -0.066 0.000 1.062 103 K CA -0.758 55.581 56.287 0.087 0.000 0.918 103 K CB 0.412 33.019 32.500 0.179 0.000 1.055 103 K HN 0.319 nan 8.250 nan 0.000 0.477 104 L N 4.525 125.772 121.223 0.040 0.000 2.262 104 L HA 0.309 4.750 4.340 0.168 0.000 0.288 104 L C -0.600 176.365 176.870 0.158 0.000 1.035 104 L CA 0.040 54.905 54.840 0.040 0.000 0.820 104 L CB 1.207 43.371 42.059 0.175 0.000 1.204 104 L HN 0.685 nan 8.230 nan 0.000 0.424 105 E N 5.251 125.476 120.200 0.042 0.000 2.249 105 E HA 0.297 4.748 4.350 0.168 0.000 0.280 105 E C -1.003 175.705 176.600 0.180 0.000 1.016 105 E CA -0.796 55.732 56.400 0.213 0.000 0.830 105 E CB 1.018 30.848 29.700 0.216 0.000 1.081 105 E HN 0.552 nan 8.360 nan 0.000 0.395 106 I N 4.047 124.719 120.570 0.171 0.000 2.331 106 I HA 0.215 4.486 4.170 0.168 0.000 0.292 106 I C 0.399 176.543 176.117 0.045 0.000 0.998 106 I CA -0.419 60.931 61.300 0.083 0.000 1.267 106 I CB 0.987 39.011 38.000 0.040 0.000 1.386 106 I HN 0.450 nan 8.210 nan 0.000 0.476 107 K N 6.304 126.718 120.400 0.023 0.000 2.185 107 K HA 0.560 4.981 4.320 0.168 0.000 0.271 107 K C -0.051 176.387 176.600 -0.270 0.000 1.013 107 K CA -0.497 55.769 56.287 -0.036 0.000 0.943 107 K CB 1.375 33.918 32.500 0.072 0.000 0.998 107 K HN 0.628 nan 8.250 nan 0.000 0.468 108 R N -1.200 118.940 120.500 -0.599 0.000 2.909 108 R HA 0.279 4.720 4.340 0.168 0.000 0.262 108 R C -1.140 174.941 176.300 -0.365 0.000 1.095 108 R CA -0.947 54.870 56.100 -0.470 0.000 0.965 108 R CB -0.207 29.788 30.300 -0.508 0.000 1.300 108 R HN 0.554 nan 8.270 nan 0.000 0.442 109 T N -0.645 113.806 114.554 -0.171 0.000 2.919 109 T HA 0.352 4.803 4.350 0.168 0.000 0.302 109 T C 0.574 175.348 174.700 0.123 0.000 1.031 109 T CA -0.801 61.296 62.100 -0.005 0.000 1.127 109 T CB 0.853 69.727 68.868 0.011 0.000 0.952 109 T HN 0.390 nan 8.240 nan 0.000 0.540 110 V N 2.062 122.118 119.914 0.236 0.000 2.752 110 V HA 0.370 4.591 4.120 0.168 0.000 0.306 110 V C 0.739 176.990 176.094 0.262 0.000 1.099 110 V CA 0.686 63.180 62.300 0.322 0.000 1.240 110 V CB -0.334 31.619 31.823 0.218 0.000 0.887 110 V HN 1.310 nan 8.190 nan 0.000 0.499 111 A N 4.466 127.490 122.820 0.339 0.000 2.456 111 A HA 0.793 5.214 4.320 0.168 0.000 0.288 111 A C -0.215 177.515 177.584 0.243 0.000 1.042 111 A CA -0.047 52.135 52.037 0.242 0.000 0.738 111 A CB 1.229 20.342 19.000 0.188 0.000 1.266 111 A HN 1.453 nan 8.150 nan 0.000 0.407 112 A N 3.803 126.724 122.820 0.167 0.000 2.386 112 A HA 0.743 5.164 4.320 0.168 0.000 0.248 112 A C -2.254 175.333 177.584 0.006 0.000 1.082 112 A CA -1.200 50.877 52.037 0.067 0.000 0.789 112 A CB -0.316 18.732 19.000 0.080 0.000 1.025 112 A HN 0.585 nan 8.150 nan 0.000 0.490 113 P HA 0.211 nan 4.420 nan 0.000 0.279 113 P C -0.625 176.683 177.300 0.012 0.000 1.239 113 P CA -0.171 62.940 63.100 0.017 0.000 0.789 113 P CB 0.938 32.518 31.700 -0.199 0.000 0.933 114 S N 1.134 116.889 115.700 0.092 0.000 2.523 114 S HA 0.328 4.898 4.470 0.168 0.000 0.275 114 S C 0.180 174.765 174.600 -0.025 0.000 1.281 114 S CA -0.656 57.546 58.200 0.002 0.000 1.050 114 S CB 0.896 64.184 63.200 0.147 0.000 0.937 114 S HN 0.485 nan 8.310 nan 0.000 0.492 115 V N 4.356 124.086 119.914 -0.307 0.000 2.495 115 V HA 0.792 5.013 4.120 0.168 0.000 0.298 115 V C -1.797 174.002 176.094 -0.493 0.000 1.031 115 V CA -0.733 61.441 62.300 -0.210 0.000 0.871 115 V CB 0.722 32.456 31.823 -0.148 0.000 0.988 115 V HN 0.719 nan 8.190 nan 0.000 0.432 116 F N 6.220 126.149 119.950 -0.036 0.000 2.556 116 F HA 0.625 5.252 4.527 0.166 0.000 0.314 116 F C -0.160 175.539 175.800 -0.169 0.000 1.106 116 F CA -0.655 57.257 58.000 -0.147 0.000 0.911 116 F CB 1.980 40.883 39.000 -0.162 0.000 1.190 116 F HN 0.528 nan 8.300 nan 0.000 0.448 117 I N 2.739 123.246 120.570 -0.105 0.000 2.562 117 I HA 0.622 4.893 4.170 0.168 0.000 0.301 117 I C -1.672 174.264 176.117 -0.303 0.000 1.003 117 I CA -0.661 60.649 61.300 0.016 0.000 1.127 117 I CB 1.290 39.431 38.000 0.235 0.000 1.304 117 I HN 0.458 nan 8.210 nan 0.000 0.446 118 F N 6.864 126.885 119.950 0.118 0.000 2.539 118 F HA 0.535 5.162 4.527 0.167 0.000 0.318 118 F C -2.304 173.364 175.800 -0.220 0.000 1.135 118 F CA -2.064 55.890 58.000 -0.076 0.000 0.915 118 F CB 1.474 40.466 39.000 -0.015 0.000 1.176 118 F HN 0.264 nan 8.300 nan 0.000 0.440 119 P HA 0.209 nan 4.420 nan 0.000 0.274 119 P C -2.559 174.643 177.300 -0.164 0.000 1.237 119 P CA -1.347 61.464 63.100 -0.483 0.000 0.793 119 P CB -0.045 31.246 31.700 -0.682 0.000 0.977 120 P HA 0.008 nan 4.420 nan 0.000 0.269 120 P C -0.120 177.103 177.300 -0.129 0.000 1.209 120 P CA 0.144 63.116 63.100 -0.213 0.000 0.776 120 P CB 0.215 31.668 31.700 -0.413 0.000 0.876 121 S N 1.175 116.817 115.700 -0.096 0.000 2.593 121 S HA 0.064 4.635 4.470 0.168 0.000 0.269 121 S C 0.895 175.468 174.600 -0.045 0.000 1.334 121 S CA -0.280 57.886 58.200 -0.057 0.000 1.015 121 S CB 0.371 63.539 63.200 -0.054 0.000 0.912 121 S HN 0.342 nan 8.310 nan 0.000 0.541 122 D N 0.921 121.311 120.400 -0.016 0.000 2.117 122 D HA -0.130 4.611 4.640 0.168 0.000 0.197 122 D C 1.768 178.063 176.300 -0.009 0.000 0.987 122 D CA 1.526 55.527 54.000 0.001 0.000 0.829 122 D CB -0.418 40.390 40.800 0.015 0.000 0.961 122 D HN 0.889 nan 8.370 nan 0.000 0.460 123 E N 0.527 120.716 120.200 -0.017 0.000 2.114 123 E HA -0.270 4.181 4.350 0.168 0.000 0.199 123 E C 1.988 178.571 176.600 -0.029 0.000 1.008 123 E CA 1.206 57.593 56.400 -0.020 0.000 0.810 123 E CB 0.025 29.711 29.700 -0.024 0.000 0.739 123 E HN 0.295 nan 8.360 nan 0.000 0.456 124 Q N 0.154 119.927 119.800 -0.045 0.000 2.119 124 Q HA -0.141 4.300 4.340 0.168 0.000 0.201 124 Q C 2.429 178.398 176.000 -0.053 0.000 0.972 124 Q CA 0.934 56.703 55.803 -0.058 0.000 0.847 124 Q CB -0.012 28.674 28.738 -0.086 0.000 0.903 124 Q HN 0.375 nan 8.270 nan 0.000 0.433 125 L N 0.643 121.837 121.223 -0.047 0.000 2.042 125 L HA -0.222 4.219 4.340 0.168 0.000 0.210 125 L C 2.313 179.182 176.870 -0.001 0.000 1.076 125 L CA 1.394 56.221 54.840 -0.023 0.000 0.749 125 L CB -0.445 41.623 42.059 0.015 0.000 0.893 125 L HN 0.174 nan 8.230 nan 0.000 0.432 126 K N 0.019 120.418 120.400 -0.001 0.000 2.444 126 K HA -0.153 4.268 4.320 0.168 0.000 0.200 126 K C 1.357 177.956 176.600 -0.002 0.000 1.045 126 K CA 1.514 57.802 56.287 0.002 0.000 0.934 126 K CB -0.143 32.357 32.500 -0.001 0.000 0.756 126 K HN 0.416 nan 8.250 nan 0.000 0.477 127 S N -1.736 113.958 115.700 -0.010 0.000 2.754 127 S HA 0.310 4.881 4.470 0.168 0.000 0.247 127 S C 0.889 175.483 174.600 -0.011 0.000 1.031 127 S CA -0.179 58.015 58.200 -0.011 0.000 1.014 127 S CB 1.115 64.305 63.200 -0.017 0.000 0.918 127 S HN 0.361 nan 8.310 nan 0.000 0.519 128 G N 0.736 109.533 108.800 -0.005 0.000 2.159 128 G HA2 -0.226 3.834 3.960 0.168 0.000 0.256 128 G HA3 -0.226 3.834 3.960 0.168 0.000 0.256 128 G C 0.087 174.981 174.900 -0.010 0.000 0.977 128 G CA 0.324 45.425 45.100 0.002 0.000 0.652 128 G HN 0.628 nan 8.290 nan 0.000 0.531 129 T N -0.068 114.466 114.554 -0.034 0.000 2.907 129 T HA 0.785 5.236 4.350 0.168 0.000 0.292 129 T C -0.255 174.374 174.700 -0.117 0.000 1.043 129 T CA 0.340 62.403 62.100 -0.061 0.000 1.003 129 T CB 2.046 70.879 68.868 -0.059 0.000 1.084 129 T HN 1.479 nan 8.240 nan 0.000 0.483 130 A N 1.781 124.498 122.820 -0.172 0.000 2.332 130 A HA 0.700 5.121 4.320 0.168 0.000 0.300 130 A C -0.276 177.135 177.584 -0.288 0.000 1.153 130 A CA -0.675 51.165 52.037 -0.328 0.000 0.764 130 A CB 0.911 19.566 19.000 -0.576 0.000 1.174 130 A HN 0.640 nan 8.150 nan 0.000 0.467 131 S N 1.204 116.754 115.700 -0.250 0.000 2.442 131 S HA 0.540 5.111 4.470 0.168 0.000 0.297 131 S C -0.182 174.301 174.600 -0.194 0.000 1.131 131 S CA -0.467 57.615 58.200 -0.197 0.000 1.092 131 S CB 1.252 64.377 63.200 -0.125 0.000 0.998 131 S HN 0.587 nan 8.310 nan 0.000 0.478 132 V N 4.169 123.965 119.914 -0.198 0.000 2.417 132 V HA 0.487 4.708 4.120 0.168 0.000 0.291 132 V C -0.270 175.889 176.094 0.109 0.000 1.024 132 V CA -0.662 61.600 62.300 -0.064 0.000 0.861 132 V CB 1.530 33.259 31.823 -0.156 0.000 0.985 132 V HN 0.649 nan 8.190 nan 0.000 0.436 133 V N 3.843 123.963 119.914 0.343 0.000 2.495 133 V HA 0.423 4.644 4.120 0.168 0.000 0.298 133 V C -0.282 176.187 176.094 0.625 0.000 1.031 133 V CA -0.488 62.081 62.300 0.449 0.000 0.871 133 V CB 1.863 33.840 31.823 0.256 0.000 0.988 133 V HN 1.003 nan 8.190 nan 0.000 0.432 134 c N 7.026 125.967 118.600 0.568 0.000 2.319 134 c HA 0.741 5.411 4.570 0.168 0.000 0.323 134 c C -0.511 173.737 174.090 0.263 0.000 1.277 134 c CA -0.652 55.862 56.329 0.310 0.000 1.517 134 c CB 0.284 42.737 42.510 -0.095 0.000 2.206 134 c HN 0.823 nan 8.230 nan 0.000 0.486 135 L N 7.019 128.432 121.223 0.316 0.000 2.282 135 L HA 0.726 5.166 4.340 0.168 0.000 0.288 135 L C -1.086 175.950 176.870 0.276 0.000 1.033 135 L CA -0.035 54.997 54.840 0.320 0.000 0.807 135 L CB 1.142 43.451 42.059 0.417 0.000 1.209 135 L HN 0.577 nan 8.230 nan 0.000 0.423 136 L N 5.483 126.851 121.223 0.243 0.000 2.295 136 L HA 0.500 4.940 4.340 0.168 0.000 0.281 136 L C -0.341 176.787 176.870 0.430 0.000 1.018 136 L CA -0.029 54.958 54.840 0.244 0.000 0.841 136 L CB 0.880 42.967 42.059 0.046 0.000 1.218 136 L HN 0.614 nan 8.230 nan 0.000 0.424 137 N N 2.632 121.562 118.700 0.384 0.000 2.421 137 N HA 0.334 5.174 4.740 0.168 0.000 0.285 137 N C -0.535 175.139 175.510 0.273 0.000 1.027 137 N CA -0.375 52.858 53.050 0.305 0.000 0.918 137 N CB 0.671 39.333 38.487 0.291 0.000 1.152 137 N HN 0.512 nan 8.380 nan 0.000 0.485 138 N N 1.404 120.172 118.700 0.114 0.000 2.641 138 N HA -0.234 4.607 4.740 0.168 0.000 0.267 138 N C -1.330 174.244 175.510 0.107 0.000 1.087 138 N CA 0.444 53.512 53.050 0.029 0.000 0.731 138 N CB -1.329 37.188 38.487 0.050 0.000 0.886 138 N HN 0.403 nan 8.380 nan 0.000 0.547 139 F N -1.016 118.971 119.950 0.062 0.000 2.598 139 F HA 0.834 5.458 4.527 0.162 0.000 0.327 139 F C -0.468 175.484 175.800 0.254 0.000 1.057 139 F CA -1.391 56.619 58.000 0.017 0.000 0.957 139 F CB 1.193 40.000 39.000 -0.321 0.000 1.278 139 F HN 0.046 nan 8.300 nan 0.000 0.484 140 Y N 2.285 122.811 120.300 0.377 0.000 2.479 140 Y HA 0.548 5.196 4.550 0.163 0.000 0.338 140 Y C -2.877 173.323 175.900 0.500 0.000 1.055 140 Y CA -2.235 56.112 58.100 0.412 0.000 1.023 140 Y CB 2.573 41.174 38.460 0.235 0.000 1.287 140 Y HN 0.515 nan 8.280 nan 0.000 0.447 141 P HA 0.208 nan 4.420 nan 0.000 0.297 141 P C 0.111 177.318 177.300 -0.155 0.000 1.303 141 P CA -0.002 62.635 63.100 -0.771 0.000 0.753 141 P CB 1.092 32.404 31.700 -0.646 0.000 1.281 142 R N -0.570 119.647 120.500 -0.472 0.000 2.096 142 R HA -0.107 4.334 4.340 0.168 0.000 0.235 142 R C 0.263 176.532 176.300 -0.051 0.000 1.127 142 R CA 1.156 56.928 56.100 -0.546 0.000 0.968 142 R CB -0.490 29.357 30.300 -0.755 0.000 0.861 142 R HN 0.467 nan 8.270 nan 0.000 0.440 143 E N 0.204 120.357 120.200 -0.079 0.000 2.406 143 E HA 0.166 4.617 4.350 0.168 0.000 0.258 143 E C -1.104 175.489 176.600 -0.011 0.000 1.043 143 E CA 0.539 56.903 56.400 -0.061 0.000 0.929 143 E CB 1.237 30.869 29.700 -0.112 0.000 0.969 143 E HN 0.369 nan 8.360 nan 0.000 0.462 144 A N 3.382 126.188 122.820 -0.023 0.000 2.589 144 A HA 0.669 5.089 4.320 0.168 0.000 0.296 144 A C -1.189 176.345 177.584 -0.083 0.000 1.062 144 A CA -0.894 51.104 52.037 -0.065 0.000 0.686 144 A CB 1.508 20.363 19.000 -0.242 0.000 1.282 144 A HN 0.287 nan 8.150 nan 0.000 0.404 145 K N 0.478 120.822 120.400 -0.094 0.000 2.324 145 K HA 0.710 5.130 4.320 0.168 0.000 0.253 145 K C -1.605 174.927 176.600 -0.113 0.000 0.932 145 K CA -0.384 55.854 56.287 -0.082 0.000 0.799 145 K CB 1.901 34.364 32.500 -0.063 0.000 1.154 145 K HN 0.549 nan 8.250 nan 0.000 0.425 146 V N 4.108 123.956 119.914 -0.110 0.000 2.407 146 V HA 0.393 4.613 4.120 0.168 0.000 0.291 146 V C -0.665 175.327 176.094 -0.171 0.000 1.018 146 V CA -0.806 61.384 62.300 -0.183 0.000 0.842 146 V CB 1.410 33.110 31.823 -0.204 0.000 0.996 146 V HN 0.697 nan 8.190 nan 0.000 0.426 147 Q N 3.148 122.830 119.800 -0.196 0.000 2.271 147 Q HA 0.474 4.915 4.340 0.168 0.000 0.258 147 Q C -1.503 174.392 176.000 -0.176 0.000 0.936 147 Q CA -0.197 55.541 55.803 -0.109 0.000 0.909 147 Q CB 1.560 30.261 28.738 -0.062 0.000 1.253 147 Q HN 0.692 nan 8.270 nan 0.000 0.440 148 W N 3.745 125.057 121.300 0.019 0.000 2.433 148 W HA 0.452 5.213 4.660 0.168 0.000 0.315 148 W C -0.309 176.214 176.519 0.007 0.000 1.087 148 W CA -0.651 56.713 57.345 0.032 0.000 1.205 148 W CB 1.217 30.708 29.460 0.052 0.000 1.288 148 W HN 0.175 nan 8.180 nan 0.000 0.504 149 K N 3.562 124.126 120.400 0.273 0.000 2.376 149 K HA 0.554 4.975 4.320 0.168 0.000 0.257 149 K C -1.248 175.386 176.600 0.056 0.000 0.939 149 K CA -1.043 55.313 56.287 0.115 0.000 0.809 149 K CB 2.210 34.732 32.500 0.036 0.000 1.121 149 K HN 0.198 nan 8.250 nan 0.000 0.425 150 V N 2.828 122.707 119.914 -0.058 0.000 2.378 150 V HA 0.101 4.321 4.120 0.168 0.000 0.288 150 V C -0.259 175.702 176.094 -0.222 0.000 1.016 150 V CA -0.704 61.429 62.300 -0.278 0.000 0.840 150 V CB 1.088 32.691 31.823 -0.365 0.000 0.994 150 V HN 0.787 nan 8.190 nan 0.000 0.431 151 D N 4.167 124.423 120.400 -0.239 0.000 2.686 151 D HA -0.228 4.512 4.640 0.168 0.000 0.235 151 D C 0.968 177.230 176.300 -0.064 0.000 1.160 151 D CA 1.171 55.104 54.000 -0.111 0.000 0.645 151 D CB -0.877 39.920 40.800 -0.006 0.000 1.039 151 D HN 0.899 nan 8.370 nan 0.000 0.423 152 N N -1.869 116.790 118.700 -0.068 0.000 2.735 152 N HA -0.270 4.571 4.740 0.168 0.000 0.248 152 N C -0.633 174.863 175.510 -0.024 0.000 1.083 152 N CA 1.179 54.206 53.050 -0.038 0.000 0.703 152 N CB -0.741 37.727 38.487 -0.033 0.000 1.005 152 N HN 0.517 nan 8.380 nan 0.000 0.550 153 A N 0.989 123.793 122.820 -0.027 0.000 2.287 153 A HA 0.591 5.012 4.320 0.168 0.000 0.317 153 A C 0.286 177.872 177.584 0.004 0.000 1.220 153 A CA -0.538 51.491 52.037 -0.014 0.000 0.835 153 A CB 0.800 19.786 19.000 -0.023 0.000 1.180 153 A HN 0.240 nan 8.150 nan 0.000 0.500 154 L N 2.792 124.025 121.223 0.015 0.000 2.628 154 L HA -0.015 4.426 4.340 0.168 0.000 0.274 154 L C 0.718 177.615 176.870 0.046 0.000 1.209 154 L CA 0.876 55.738 54.840 0.037 0.000 0.930 154 L CB 0.072 42.147 42.059 0.026 0.000 1.183 154 L HN 0.615 nan 8.230 nan 0.000 0.492 155 Q N 2.055 121.908 119.800 0.089 0.000 2.306 155 Q HA 0.466 4.907 4.340 0.168 0.000 0.241 155 Q C -0.235 175.812 176.000 0.079 0.000 0.948 155 Q CA -0.162 55.689 55.803 0.081 0.000 0.886 155 Q CB 1.803 30.614 28.738 0.121 0.000 1.227 155 Q HN 0.594 nan 8.270 nan 0.000 0.457 156 S N -0.963 114.766 115.700 0.050 0.000 2.548 156 S HA 0.547 5.118 4.470 0.168 0.000 0.276 156 S C 0.318 174.938 174.600 0.033 0.000 1.129 156 S CA 0.364 58.591 58.200 0.046 0.000 0.931 156 S CB 1.002 64.221 63.200 0.032 0.000 1.068 156 S HN 0.866 nan 8.310 nan 0.000 0.480 157 G N 3.791 112.614 108.800 0.039 0.000 2.168 157 G HA2 -0.271 3.790 3.960 0.168 0.000 0.263 157 G HA3 -0.271 3.790 3.960 0.168 0.000 0.263 157 G C 0.244 175.153 174.900 0.014 0.000 0.977 157 G CA 0.727 45.842 45.100 0.026 0.000 0.659 157 G HN 1.182 nan 8.290 nan 0.000 0.533 158 N N -0.240 118.464 118.700 0.006 0.000 2.238 158 N HA 0.286 5.126 4.740 0.168 0.000 0.235 158 N C 0.289 175.763 175.510 -0.060 0.000 1.209 158 N CA 0.687 53.718 53.050 -0.031 0.000 0.879 158 N CB 0.212 38.667 38.487 -0.053 0.000 1.136 158 N HN 0.873 nan 8.380 nan 0.000 0.517 159 S N -0.678 115.026 115.700 0.007 0.000 2.566 159 S HA 0.616 5.186 4.470 0.168 0.000 0.298 159 S C -0.766 173.892 174.600 0.095 0.000 1.083 159 S CA -0.672 57.556 58.200 0.048 0.000 0.978 159 S CB 2.402 65.735 63.200 0.222 0.000 1.073 159 S HN 0.141 nan 8.310 nan 0.000 0.491 160 Q N 0.565 120.431 119.800 0.111 0.000 2.347 160 Q HA 0.449 4.890 4.340 0.168 0.000 0.271 160 Q C -1.213 174.867 176.000 0.133 0.000 1.064 160 Q CA -0.579 55.285 55.803 0.101 0.000 0.800 160 Q CB 2.615 31.389 28.738 0.061 0.000 1.304 160 Q HN 0.734 nan 8.270 nan 0.000 0.438 161 E N 0.803 121.071 120.200 0.115 0.000 2.202 161 E HA 0.550 5.001 4.350 0.168 0.000 0.272 161 E C -1.066 175.592 176.600 0.096 0.000 0.951 161 E CA -0.531 55.940 56.400 0.117 0.000 0.813 161 E CB 2.159 31.921 29.700 0.103 0.000 1.151 161 E HN 0.344 nan 8.360 nan 0.000 0.398 162 S N 1.507 117.270 115.700 0.105 0.000 2.548 162 S HA 0.511 5.082 4.470 0.168 0.000 0.276 162 S C -1.328 173.340 174.600 0.113 0.000 1.129 162 S CA -0.647 57.609 58.200 0.094 0.000 0.931 162 S CB 1.236 64.483 63.200 0.079 0.000 1.068 162 S HN 0.223 nan 8.310 nan 0.000 0.480 163 V N 3.710 123.691 119.914 0.112 0.000 2.604 163 V HA 0.592 4.813 4.120 0.168 0.000 0.305 163 V C 0.636 176.803 176.094 0.123 0.000 1.043 163 V CA -0.772 61.608 62.300 0.134 0.000 0.888 163 V CB 1.800 33.706 31.823 0.139 0.000 0.995 163 V HN 1.036 nan 8.190 nan 0.000 0.429 164 T N 0.851 115.471 114.554 0.110 0.000 2.828 164 T HA 0.359 4.809 4.350 0.168 0.000 0.290 164 T C 0.012 174.777 174.700 0.109 0.000 1.019 164 T CA -0.692 61.456 62.100 0.080 0.000 1.031 164 T CB 0.757 69.637 68.868 0.020 0.000 1.001 164 T HN 0.638 nan 8.240 nan 0.000 0.531 165 E N 0.844 121.094 120.200 0.083 0.000 2.392 165 E HA 0.047 4.498 4.350 0.168 0.000 0.259 165 E C 0.261 176.676 176.600 -0.309 0.000 1.108 165 E CA -0.289 56.144 56.400 0.055 0.000 0.916 165 E CB 0.495 30.357 29.700 0.270 0.000 0.989 165 E HN 0.705 nan 8.360 nan 0.000 0.432 166 Q N 1.325 120.632 119.800 -0.822 0.000 2.304 166 Q HA -0.135 4.306 4.340 0.168 0.000 0.315 166 Q C -0.540 174.978 176.000 -0.803 0.000 1.075 166 Q CA 0.530 55.616 55.803 -1.195 0.000 0.988 166 Q CB 0.338 28.137 28.738 -1.565 0.000 1.146 166 Q HN 0.335 nan 8.270 nan 0.000 0.383 167 D N 0.764 120.851 120.400 -0.522 0.000 2.414 167 D HA -0.019 4.721 4.640 0.168 0.000 0.242 167 D C 0.823 176.998 176.300 -0.207 0.000 1.129 167 D CA 0.579 54.416 54.000 -0.271 0.000 0.885 167 D CB 0.870 41.551 40.800 -0.199 0.000 1.198 167 D HN 0.562 nan 8.370 nan 0.000 0.437 168 S N 2.799 118.460 115.700 -0.065 0.000 2.436 168 S HA -0.086 4.485 4.470 0.168 0.000 0.228 168 S C 1.625 176.223 174.600 -0.003 0.000 1.014 168 S CA 0.517 58.733 58.200 0.026 0.000 0.950 168 S CB 0.034 63.289 63.200 0.091 0.000 0.784 168 S HN 0.462 nan 8.310 nan 0.000 0.504 169 K N 1.472 121.853 120.400 -0.030 0.000 2.078 169 K HA 0.007 4.428 4.320 0.168 0.000 0.203 169 K C 1.188 177.758 176.600 -0.050 0.000 1.043 169 K CA 1.448 57.718 56.287 -0.028 0.000 0.960 169 K CB 0.041 32.528 32.500 -0.022 0.000 0.761 169 K HN 0.571 nan 8.250 nan 0.000 0.448 170 D N -1.853 118.501 120.400 -0.077 0.000 2.433 170 D HA 0.106 4.847 4.640 0.168 0.000 0.211 170 D C -0.231 175.984 176.300 -0.140 0.000 1.114 170 D CA -0.000 53.946 54.000 -0.089 0.000 0.837 170 D CB 0.767 41.528 40.800 -0.066 0.000 0.984 170 D HN -0.022 nan 8.370 nan 0.000 0.505 171 S N -1.079 114.506 115.700 -0.191 0.000 3.361 171 S HA -0.180 4.391 4.470 0.168 0.000 0.288 171 S C 0.574 174.983 174.600 -0.318 0.000 1.269 171 S CA 1.054 59.089 58.200 -0.274 0.000 0.976 171 S CB -2.555 60.497 63.200 -0.247 0.000 1.162 171 S HN 0.849 nan 8.310 nan 0.000 0.643 172 T N -1.035 113.348 114.554 -0.286 0.000 2.912 172 T HA 0.741 5.192 4.350 0.168 0.000 0.280 172 T C -0.188 174.206 174.700 -0.510 0.000 0.989 172 T CA -0.593 61.357 62.100 -0.251 0.000 0.995 172 T CB 0.966 69.757 68.868 -0.128 0.000 1.077 172 T HN 0.195 nan 8.240 nan 0.000 0.531 173 Y N -0.694 119.334 120.300 -0.455 0.000 2.567 173 Y HA 0.656 5.302 4.550 0.160 0.000 0.333 173 Y C 0.652 176.102 175.900 -0.751 0.000 1.106 173 Y CA -0.917 56.820 58.100 -0.605 0.000 1.157 173 Y CB 2.369 40.408 38.460 -0.703 0.000 1.277 173 Y HN 0.700 nan 8.280 nan 0.000 0.490 174 S N 1.620 117.189 115.700 -0.217 0.000 2.548 174 S HA 0.682 5.253 4.470 0.168 0.000 0.286 174 S C -1.691 173.011 174.600 0.171 0.000 1.098 174 S CA -0.754 57.438 58.200 -0.014 0.000 0.930 174 S CB 1.613 64.832 63.200 0.032 0.000 1.070 174 S HN 0.563 nan 8.310 nan 0.000 0.480 175 L N 1.755 123.186 121.223 0.347 0.000 2.401 175 L HA 0.803 5.243 4.340 0.168 0.000 0.266 175 L C -0.889 176.111 176.870 0.217 0.000 0.991 175 L CA -0.202 54.815 54.840 0.295 0.000 0.818 175 L CB 2.112 44.395 42.059 0.374 0.000 1.321 175 L HN 0.650 nan 8.230 nan 0.000 0.413 176 S N 2.199 118.003 115.700 0.173 0.000 2.605 176 S HA 0.557 5.128 4.470 0.168 0.000 0.308 176 S C -1.066 173.643 174.600 0.182 0.000 1.113 176 S CA -0.355 57.947 58.200 0.169 0.000 1.049 176 S CB 1.547 64.825 63.200 0.130 0.000 1.001 176 S HN 0.630 nan 8.310 nan 0.000 0.480 177 S N 3.178 119.020 115.700 0.236 0.000 2.449 177 S HA 0.657 5.228 4.470 0.168 0.000 0.310 177 S C -0.751 174.128 174.600 0.465 0.000 1.096 177 S CA -0.363 58.039 58.200 0.337 0.000 1.095 177 S CB 1.011 64.415 63.200 0.340 0.000 1.007 177 S HN 0.747 nan 8.310 nan 0.000 0.474 178 T N 5.014 119.758 114.554 0.317 0.000 2.770 178 T HA 0.397 4.847 4.350 0.168 0.000 0.283 178 T C -0.665 174.009 174.700 -0.044 0.000 0.988 178 T CA -0.377 61.817 62.100 0.156 0.000 0.957 178 T CB 0.865 69.769 68.868 0.060 0.000 0.930 178 T HN 0.492 nan 8.240 nan 0.000 0.443 179 L N 4.080 125.051 121.223 -0.421 0.000 2.292 179 L HA 0.535 4.976 4.340 0.168 0.000 0.284 179 L C -0.063 176.583 176.870 -0.372 0.000 1.065 179 L CA 0.336 54.761 54.840 -0.692 0.000 0.806 179 L CB 1.006 42.187 42.059 -1.464 0.000 1.175 179 L HN 0.540 nan 8.230 nan 0.000 0.431 180 T N 6.472 120.879 114.554 -0.245 0.000 2.772 180 T HA 0.623 5.074 4.350 0.168 0.000 0.288 180 T C -0.756 173.865 174.700 -0.131 0.000 0.994 180 T CA -0.438 61.564 62.100 -0.164 0.000 0.951 180 T CB 0.717 69.523 68.868 -0.103 0.000 0.933 180 T HN 0.266 nan 8.240 nan 0.000 0.447 181 L N 2.398 123.551 121.223 -0.116 0.000 2.333 181 L HA 0.638 5.078 4.340 0.168 0.000 0.263 181 L C 0.706 177.557 176.870 -0.031 0.000 1.014 181 L CA -1.070 53.743 54.840 -0.045 0.000 0.820 181 L CB 1.391 43.465 42.059 0.024 0.000 1.352 181 L HN 0.659 nan 8.230 nan 0.000 0.421 182 S N -0.163 115.542 115.700 0.009 0.000 2.603 182 S HA 0.231 4.802 4.470 0.168 0.000 0.268 182 S C 1.018 175.659 174.600 0.069 0.000 1.317 182 S CA -0.622 57.590 58.200 0.020 0.000 1.012 182 S CB 1.537 64.752 63.200 0.025 0.000 0.926 182 S HN 0.685 nan 8.310 nan 0.000 0.539 183 K N 1.235 121.674 120.400 0.064 0.000 2.074 183 K HA -0.225 4.196 4.320 0.168 0.000 0.209 183 K C 2.224 178.921 176.600 0.161 0.000 1.048 183 K CA 1.449 57.811 56.287 0.124 0.000 0.926 183 K CB -0.848 31.702 32.500 0.084 0.000 0.713 183 K HN 0.767 nan 8.250 nan 0.000 0.444 184 A N 2.130 125.015 122.820 0.108 0.000 1.869 184 A HA -0.269 4.152 4.320 0.168 0.000 0.218 184 A C 1.719 179.382 177.584 0.132 0.000 1.203 184 A CA 2.353 54.449 52.037 0.097 0.000 0.638 184 A CB -0.827 18.214 19.000 0.068 0.000 0.831 184 A HN 0.553 nan 8.150 nan 0.000 0.450 185 D N -2.205 118.288 120.400 0.156 0.000 2.224 185 D HA -0.122 4.619 4.640 0.168 0.000 0.205 185 D C 1.740 178.235 176.300 0.325 0.000 0.965 185 D CA 1.493 55.623 54.000 0.217 0.000 0.852 185 D CB -0.322 40.568 40.800 0.150 0.000 0.947 185 D HN 0.644 nan 8.370 nan 0.000 0.494 186 Y N 2.149 122.547 120.300 0.163 0.000 2.114 186 Y HA -0.138 4.513 4.550 0.168 0.000 0.284 186 Y C 1.855 177.904 175.900 0.249 0.000 1.143 186 Y CA 1.456 59.677 58.100 0.201 0.000 1.135 186 Y CB -0.204 38.283 38.460 0.045 0.000 0.980 186 Y HN -0.182 nan 8.280 nan 0.000 0.499 187 E N 0.103 120.334 120.200 0.053 0.000 2.526 187 E HA -0.107 4.344 4.350 0.168 0.000 0.198 187 E C 1.725 178.308 176.600 -0.027 0.000 1.091 187 E CA 0.218 56.584 56.400 -0.056 0.000 0.880 187 E CB -0.012 29.713 29.700 0.041 0.000 0.873 187 E HN 0.442 nan 8.360 nan 0.000 0.527 188 K N -0.259 120.160 120.400 0.031 0.000 2.323 188 K HA 0.009 4.429 4.320 0.168 0.000 0.197 188 K C -0.140 176.296 176.600 -0.273 0.000 1.043 188 K CA 0.437 56.673 56.287 -0.086 0.000 0.997 188 K CB 0.342 32.811 32.500 -0.052 0.000 0.807 188 K HN 0.088 nan 8.250 nan 0.000 0.497 189 H N -1.070 117.957 119.070 -0.071 0.000 2.670 189 H HA 0.253 4.911 4.556 0.169 0.000 0.361 189 H C 0.080 175.297 175.328 -0.184 0.000 1.169 189 H CA -0.791 55.166 56.048 -0.152 0.000 1.198 189 H CB 2.030 31.658 29.762 -0.224 0.000 1.700 189 H HN -0.187 nan 8.280 nan 0.000 0.542 190 K N 0.409 120.723 120.400 -0.143 0.000 2.312 190 K HA 0.244 4.664 4.320 0.168 0.000 0.206 190 K C -0.502 175.989 176.600 -0.181 0.000 1.121 190 K CA 0.394 56.613 56.287 -0.113 0.000 0.923 190 K CB 0.567 33.014 32.500 -0.088 0.000 1.162 190 K HN 0.349 nan 8.250 nan 0.000 0.478 191 V N 2.929 122.654 119.914 -0.315 0.000 2.383 191 V HA 0.291 4.512 4.120 0.168 0.000 0.275 191 V C -1.038 174.723 176.094 -0.555 0.000 1.036 191 V CA -0.612 61.499 62.300 -0.316 0.000 0.889 191 V CB 0.558 32.269 31.823 -0.187 0.000 0.985 191 V HN 0.106 nan 8.190 nan 0.000 0.459 192 Y N 3.266 123.318 120.300 -0.413 0.000 2.334 192 Y HA 0.716 5.366 4.550 0.167 0.000 0.336 192 Y C 0.385 176.216 175.900 -0.116 0.000 0.960 192 Y CA -0.408 57.509 58.100 -0.304 0.000 1.164 192 Y CB 1.811 39.955 38.460 -0.526 0.000 1.155 192 Y HN 0.707 nan 8.280 nan 0.000 0.478 193 A N 2.230 125.156 122.820 0.177 0.000 2.386 193 A HA 0.676 5.097 4.320 0.168 0.000 0.311 193 A C -1.318 176.321 177.584 0.092 0.000 1.068 193 A CA -0.731 51.376 52.037 0.117 0.000 0.743 193 A CB 1.016 20.026 19.000 0.016 0.000 1.258 193 A HN 0.842 nan 8.150 nan 0.000 0.429 194 c N 2.168 120.690 118.600 -0.130 0.000 2.319 194 c HA 0.717 5.388 4.570 0.168 0.000 0.323 194 c C -0.267 173.644 174.090 -0.299 0.000 1.277 194 c CA -0.351 55.680 56.329 -0.496 0.000 1.517 194 c CB -0.111 41.972 42.510 -0.711 0.000 2.206 194 c HN 0.920 nan 8.230 nan 0.000 0.486 195 E N 4.467 124.498 120.200 -0.280 0.000 2.145 195 E HA 0.610 5.061 4.350 0.168 0.000 0.270 195 E C -1.377 175.112 176.600 -0.185 0.000 0.906 195 E CA -0.387 55.905 56.400 -0.180 0.000 0.761 195 E CB 1.547 31.177 29.700 -0.117 0.000 1.116 195 E HN 0.654 nan 8.360 nan 0.000 0.408 196 V N 4.217 124.036 119.914 -0.158 0.000 2.409 196 V HA 0.305 4.525 4.120 0.168 0.000 0.291 196 V C -0.038 175.990 176.094 -0.109 0.000 1.020 196 V CA -0.714 61.493 62.300 -0.156 0.000 0.848 196 V CB 1.503 33.220 31.823 -0.177 0.000 0.990 196 V HN 0.813 nan 8.190 nan 0.000 0.430 197 T N 1.360 115.856 114.554 -0.096 0.000 2.758 197 T HA 0.731 5.181 4.350 0.168 0.000 0.285 197 T C -0.756 173.922 174.700 -0.035 0.000 0.981 197 T CA -0.572 61.490 62.100 -0.063 0.000 0.965 197 T CB 1.227 70.056 68.868 -0.065 0.000 0.927 197 T HN 0.772 nan 8.240 nan 0.000 0.448 198 H N 0.982 119.974 119.070 -0.130 0.000 2.980 198 H HA 0.377 5.033 4.556 0.167 0.000 0.367 198 H C 0.942 176.230 175.328 -0.067 0.000 1.206 198 H CA -0.702 55.269 56.048 -0.128 0.000 1.126 198 H CB 2.392 32.047 29.762 -0.178 0.000 1.838 198 H HN 0.656 nan 8.280 nan 0.000 0.552 199 Q N 1.927 121.379 119.800 -0.580 0.000 2.181 199 Q HA -0.068 4.372 4.340 0.168 0.000 0.205 199 Q C 1.250 177.217 176.000 -0.055 0.000 0.980 199 Q CA 1.736 57.361 55.803 -0.298 0.000 0.862 199 Q CB -0.261 28.257 28.738 -0.367 0.000 0.905 199 Q HN 0.888 nan 8.270 nan 0.000 0.429 200 G N -0.082 108.812 108.800 0.158 0.000 3.026 200 G HA2 0.158 4.219 3.960 0.168 0.000 0.208 200 G HA3 0.158 4.219 3.960 0.168 0.000 0.208 200 G C 0.047 175.023 174.900 0.127 0.000 1.169 200 G CA -0.167 45.059 45.100 0.209 0.000 0.788 200 G HN 0.136 nan 8.290 nan 0.000 0.533 201 L N 0.763 122.039 121.223 0.088 0.000 2.329 201 L HA 0.252 4.693 4.340 0.168 0.000 0.279 201 L C 1.638 178.516 176.870 0.012 0.000 1.014 201 L CA -0.647 54.217 54.840 0.040 0.000 0.814 201 L CB 2.151 44.225 42.059 0.026 0.000 1.257 201 L HN 0.154 nan 8.230 nan 0.000 0.424 202 S N 0.269 115.973 115.700 0.005 0.000 2.402 202 S HA -0.014 4.557 4.470 0.168 0.000 0.229 202 S C 0.627 175.220 174.600 -0.011 0.000 1.021 202 S CA 0.525 58.723 58.200 -0.003 0.000 0.974 202 S CB -0.150 63.049 63.200 -0.002 0.000 0.800 202 S HN 0.703 nan 8.310 nan 0.000 0.484 203 S N 0.029 115.720 115.700 -0.015 0.000 2.550 203 S HA 0.629 5.199 4.470 0.168 0.000 0.270 203 S C -3.461 171.121 174.600 -0.030 0.000 1.145 203 S CA -1.641 56.545 58.200 -0.023 0.000 0.852 203 S CB 0.623 63.810 63.200 -0.022 0.000 1.119 203 S HN 0.016 nan 8.310 nan 0.000 0.465 204 P HA 0.032 nan 4.420 nan 0.000 0.262 204 P C -0.898 176.369 177.300 -0.054 0.000 1.151 204 P CA 0.057 63.127 63.100 -0.049 0.000 0.757 204 P CB 0.138 31.808 31.700 -0.050 0.000 0.754 205 V N 4.306 124.179 119.914 -0.069 0.000 2.459 205 V HA 0.322 4.543 4.120 0.168 0.000 0.295 205 V C 0.385 176.424 176.094 -0.092 0.000 1.029 205 V CA -0.041 62.213 62.300 -0.077 0.000 0.874 205 V CB 2.036 33.807 31.823 -0.085 0.000 0.985 205 V HN 0.500 nan 8.190 nan 0.000 0.438 206 T N 5.801 120.307 114.554 -0.081 0.000 2.786 206 T HA 0.433 4.883 4.350 0.168 0.000 0.283 206 T C -0.425 174.232 174.700 -0.071 0.000 0.992 206 T CA -0.688 61.364 62.100 -0.081 0.000 0.954 206 T CB 0.769 69.601 68.868 -0.060 0.000 0.934 206 T HN 0.387 nan 8.240 nan 0.000 0.440 207 K N 2.601 122.955 120.400 -0.076 0.000 2.182 207 K HA 0.720 5.140 4.320 0.168 0.000 0.262 207 K C -0.162 176.456 176.600 0.030 0.000 0.957 207 K CA -0.569 55.692 56.287 -0.043 0.000 0.842 207 K CB 1.918 34.371 32.500 -0.078 0.000 1.099 207 K HN 0.788 nan 8.250 nan 0.000 0.438 208 S N 1.457 117.205 115.700 0.080 0.000 2.638 208 S HA 0.826 5.397 4.470 0.168 0.000 0.274 208 S C -0.870 173.879 174.600 0.248 0.000 1.157 208 S CA -0.886 57.393 58.200 0.131 0.000 0.826 208 S CB 1.300 64.519 63.200 0.031 0.000 1.139 208 S HN 0.502 nan 8.310 nan 0.000 0.474 209 F N -1.093 118.937 119.950 0.133 0.000 2.685 209 F HA 0.717 5.345 4.527 0.167 0.000 0.315 209 F C -1.508 174.393 175.800 0.168 0.000 1.126 209 F CA -1.075 57.000 58.000 0.126 0.000 0.950 209 F CB 1.070 40.145 39.000 0.125 0.000 1.360 209 F HN 0.574 nan 8.300 nan 0.000 0.469 210 N N 1.615 120.460 118.700 0.241 0.000 2.372 210 N HA 0.271 5.112 4.740 0.168 0.000 0.285 210 N C -1.190 174.493 175.510 0.288 0.000 1.008 210 N CA -0.759 52.366 53.050 0.125 0.000 0.880 210 N CB 2.563 41.100 38.487 0.083 0.000 1.239 210 N HN 0.666 nan 8.380 nan 0.000 0.484 211 R N 0.783 121.420 120.500 0.227 0.000 2.538 211 R HA 0.071 4.511 4.340 0.168 0.000 0.282 211 R C 0.802 177.207 176.300 0.175 0.000 1.009 211 R CA 1.179 57.435 56.100 0.260 0.000 1.063 211 R CB -0.119 30.203 30.300 0.037 0.000 0.945 211 R HN 0.893 nan 8.270 nan 0.000 0.414 212 G N 2.857 111.777 108.800 0.199 0.000 2.149 212 G HA2 -0.268 3.792 3.960 0.168 0.000 0.235 212 G HA3 -0.268 3.792 3.960 0.168 0.000 0.235 212 G C -0.074 174.896 174.900 0.117 0.000 1.018 212 G CA 0.376 45.554 45.100 0.131 0.000 0.728 212 G HN 0.644 nan 8.290 nan 0.000 0.508 213 E N 0.000 120.290 120.200 0.149 0.000 2.725 213 E HA 0.000 4.451 4.350 0.168 0.000 0.291 213 E CA 0.000 56.472 56.400 0.120 0.000 0.976 213 E CB 0.000 29.794 29.700 0.157 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440